(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C20H23ClFN3O2 — CID 119838920

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23ClFN3O2/c1-27-19-12-18(23)17(21)11-16(19)20(26)25-8-2-7-24(9-10-25)13-14-3-5-15(22)6-4-14/h3-6,11-12H,2,7-10,13,23H2,1H3
InChIKeyFOAOUUPTKRUXBJ-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.42
Rot. Bonds4

About (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 119838920) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID119838920
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23ClFN3O2/c1-27-19-12-18(23)17(21)11-16(19)20(26)25-8-2-7-24(9-10-25)13-14-3-5-15(22)6-4-14/h3-6,11-12H,2,7-10,13,23H2,1H3
InChIKeyFOAOUUPTKRUXBJ-UHFFFAOYSA-N
XLogP3.42
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55791493
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 154914602
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 119835219
(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119891715
4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 143402877
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857217
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119864369

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 119838920) is (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1cc(N)c(Cl)cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is FOAOUUPTKRUXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c1-27-19-12-18(23)17(21)11-16(19)20(26)25-8-2-7-24(9-10-25)13-14-3-5-15(22)6-4-14/h3-6,11-12H,2,7-10,13,23H2,1H3.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 391.87 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119838920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).